2-amino-7-sulfanylheptanoic acid

C7H15NO2S — CID 56957911

IUPAC2-amino-7-sulfanylheptanoic acid
SMILESNC(CCCCCS)C(=O)O
InChIInChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)
InChIKeyQICNSJMVLZSQPX-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.89
Rot. Bonds6

About 2-amino-7-sulfanylheptanoic acid

2-amino-7-sulfanylheptanoic acid (PubChem CID 56957911) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-amino-7-sulfanylheptanoic acid.

Molecular Properties

Compound Name2-amino-7-sulfanylheptanoic acid
PubChem CID56957911
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name2-amino-7-sulfanylheptanoic acid
SMILESNC(CCCCCS)C(=O)O
InChIInChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)
InChIKeyQICNSJMVLZSQPX-UHFFFAOYSA-N
XLogP0.89
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
2,10,10-triaminodecanoic acid
CID 141091504
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2-(6-sulfanylhexyl)propanedioic acid
CID 87624256
2-amino-8-iodooctanoic acid
CID 86114195
2-amino-21-methyldocosanoic acid
CID 10926747
2-aminotetracosanoic acid
CID 88730229

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-sulfanylheptanoic acid?
The IUPAC name of 2-amino-7-sulfanylheptanoic acid (CID 56957911) is 2-amino-7-sulfanylheptanoic acid.
What is the SMILES notation for 2-amino-7-sulfanylheptanoic acid?
The canonical SMILES for 2-amino-7-sulfanylheptanoic acid is NC(CCCCCS)C(=O)O.
What is the InChIKey of 2-amino-7-sulfanylheptanoic acid?
The InChIKey is QICNSJMVLZSQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10).
What are the key properties of 2-amino-7-sulfanylheptanoic acid?
2-amino-7-sulfanylheptanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-sulfanylheptanoic acid is sourced from PubChem (CID 56957911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).